4 papers
Thermodynamics of proton insertion across the perovskite-brownmillerite transition in La0.5Sr0.5CoO3-δ
Armand J. Lannerd, Nathan J. Szymanski, Christopher J. Bartel
LaSrCoO3- is a promising off-stoichiometric metal oxide that undergoes a topotactic perovskite ( = 0) to brownmillerite ( = 0.5) transition under electrochem…
Computational search for materials having a giant anomalous Hall effect in the pyrochlore and spinel crystal structures
Sean Sullivan, Seungjun Lee, Nathan J. Szymanski +4
Ferromagnetic pyrochlore and spinel materials with topological flat bands are of interest for their potential to exhibit a giant anomalous Hall effect (AHE). In this work, we prese…
Topological descriptors for the electron density of inorganic solids
Nathan J. Szymanski, Alexander Smith, Prodromos Daoutidis +1
Descriptors play an important role in data-driven materials design. While most descriptors of crystalline materials emphasize structure and composition, they often neglect the elec…
Establishing baselines for generative discovery of inorganic crystals
Nathan J. Szymanski, Christopher J. Bartel
Generative artificial intelligence offers a promising avenue for materials discovery, yet its advantages over traditional methods remain unclear. In this work, we introduce and ben…